(2S)-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanoic acid

• ChemBase ID: 212045
• Molecular Formular: C16H15N3O3
• Molecular Mass: 297.3086
• Monoisotopic Mass: 297.11134136
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)N[C@H](C(=O)O)C)c2)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C16H15N3O3/c1-8-14-11(10-5-3-4-6-12(10)19-14)7-13(17-8)15(20)18-9(2)16(21)22/h3-7,9,19H,1-2H3,(H,18,20)(H,21,22)/t9-/m0/s1
• InChIKey: GNZPCSXPAXVBIE-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanoic acid
• IUPAC Traditional name: (2S)-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanoic acid

Database IDs

• PubChem SID: 164267955
• PubChem CID: 7094648

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.7564212
• Log P: 1.5114976
• Molar Refractivity: 80.0884 cm^3
• Polarizability: 32.780693 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.796196
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.20258486

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds